Shape Similarity Measures of Transition Structure Electron Densities as Tools to Assess Similarities of Reactions and Conformational Changes of Molecules

Abstract .......................................................................................................36 2.1 Quantum Similarity Measures ...........................................................36 2.2 Electron Density Shape Similarity Measures ....................................37 2.3 Comparisons of Shapes of Stable Structures and

Transition Structures ..........................................................................47 2.4 Characterization of Reactions and Conformational Changes by

Transition Structures ..........................................................................52 2.5 Hammond Postulate and Analogous Shape Similarity Postulates .....53 Keywords ....................................................................................................54 References ...................................................................................................55

ABSTRACT